BDBM50222406 CHEMBL430074

SMILES: [H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3Cl)[C@H]1O)c5O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCCNCCCCCCCCCC)C(O)[C@H](C)O1)c(Cl)c4)c1ccc(O)c(c1)-c1c(O)c(CNCP(O)(O)=O)c(O)cc1[C@@H](NC2=O)C(O)=O

InChI Key: InChIKey=BHJQDLZFYNILHA-HSPHEALBSA-N

Data: 1 IC50

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50222406   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 11A1 (Rattus norvegicus)	BDBM50222406 (CHEMBL430074) Show SMILES [H][C@]12NC(=O)[C@]([H])(NC(=O)[C@]3([H])NC(=O)[C@H](CC(N)=O)NC(=O)[C@](C)(NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(Oc5cc3cc(Oc3ccc(cc3Cl)[C@H]1O)c5O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(NCCNCCCCCCCCCC)C(O)[C@H](C)O1)c(Cl)c4)c1ccc(O)c(c1)-c1c(O)c(CNCP(O)(O)=O)c(O)cc1[C@@H](NC2=O)C(O)=O Show InChI InChI=1S/C81H108Cl2N11O27P/c1-8-9-10-11-12-13-14-15-22-86-23-24-88-80(5)33-58(116-38(4)70(80)103)120-69-67(102)66(101)56(35-95)119-78(69)121-68-54-29-42-30-55(68)118-53-21-18-41(28-47(53)83)71(104)81(6,94-73(106)48(85-7)25-37(2)3)79(112)89-49(32-57(84)98)72(105)90-61(42)75(108)91-60-39-16-19-50(96)43(26-39)59-44(31-51(97)45(65(59)100)34-87-36-122(113,114)115)62(77(110)111)92-76(109)63(93-74(60)107)64(99)40-17-20-52(117-54)46(82)27-40/h16-21,26-31,37-38,48-49,56,58,60-64,66-67,69-71,78,85-88,95-97,99-104H,8-15,22-25,32-36H2,1-7H3,(H2,84,98)(H,89,112)(H,90,105)(H,91,108)(H,92,109)(H,93,107)(H,94,106)(H,110,111)(H2,113,114,115)/t38-,48+,49-,56+,58-,60+,61+,62+,63-,64+,66+,67-,69+,70?,71+,78-,80-,81+/m0/s1	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	5.65E+3	n/a	n/a	n/a	n/a	n/a	n/a
Theravance, Inc. Curated by ChEMBL					Assay Description Inhibitory activity of compound against VanA Enterococcus faecalis MGH-01				Bioorg Med Chem Lett 13: 4165-8 (2003) BindingDB Entry DOI: 10.7270/Q2TX3HKB
					More data for this Ligand-Target Pair